4,6-diaminobenzene-1,3-disulfonic acid;4,5,6-trifluoropyrimidine

C10H9F3N4O6S2 — CID 158350072

IUPAC4,6-diaminobenzene-1,3-disulfonic acid;4,5,6-trifluoropyrimidine
SMILESFc1ncnc(F)c1F.Nc1cc(N)c(S(=O)(=O)O)cc1S(=O)(=O)O
InChIInChI=1S/C6H8N2O6S2.C4HF3N2/c7-3-1-4(8)6(16(12,13)14)2-5(3)15(9,10)11;5-2-3(6)8-1-9-4(2)7/h1-2H,7-8H2,(H,9,10,11)(H,12,13,14);1H
InChIKeyGSEXBLICNOINDD-UHFFFAOYSA-N
MW402.33 g/mol
LogP0.24
Rot. Bonds2

About 4,6-diaminobenzene-1,3-disulfonic acid;4,5,6-trifluoropyrimidine

4,6-diaminobenzene-1,3-disulfonic acid;4,5,6-trifluoropyrimidine (PubChem CID 158350072) has the molecular formula C10H9F3N4O6S2 and a molecular weight of 402.33 g/mol. Its IUPAC name is 4,6-diaminobenzene-1,3-disulfonic acid;4,5,6-trifluoropyrimidine.

Molecular Properties

Compound Name4,6-diaminobenzene-1,3-disulfonic acid;4,5,6-trifluoropyrimidine
PubChem CID158350072
Molecular FormulaC10H9F3N4O6S2
Molecular Weight402.33 g/mol
Exact Mass401.99
IUPAC Name4,6-diaminobenzene-1,3-disulfonic acid;4,5,6-trifluoropyrimidine
SMILESFc1ncnc(F)c1F.Nc1cc(N)c(S(=O)(=O)O)cc1S(=O)(=O)O
InChIInChI=1S/C6H8N2O6S2.C4HF3N2/c7-3-1-4(8)6(16(12,13)14)2-5(3)15(9,10)11;5-2-3(6)8-1-9-4(2)7/h1-2H,7-8H2,(H,9,10,11)(H,12,13,14);1H
InChIKeyGSEXBLICNOINDD-UHFFFAOYSA-N
XLogP0.24
TPSA186.56 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.33
LogP ≤ 50.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,6-diaminobenzene-1,3-disulfonic acid;4,5,6-trifluoropyrimidine?
The IUPAC name of 4,6-diaminobenzene-1,3-disulfonic acid;4,5,6-trifluoropyrimidine (CID 158350072) is 4,6-diaminobenzene-1,3-disulfonic acid;4,5,6-trifluoropyrimidine.
What is the SMILES notation for 4,6-diaminobenzene-1,3-disulfonic acid;4,5,6-trifluoropyrimidine?
The canonical SMILES for 4,6-diaminobenzene-1,3-disulfonic acid;4,5,6-trifluoropyrimidine is Fc1ncnc(F)c1F.Nc1cc(N)c(S(=O)(=O)O)cc1S(=O)(=O)O.
What is the InChIKey of 4,6-diaminobenzene-1,3-disulfonic acid;4,5,6-trifluoropyrimidine?
The InChIKey is GSEXBLICNOINDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8N2O6S2.C4HF3N2/c7-3-1-4(8)6(16(12,13)14)2-5(3)15(9,10)11;5-2-3(6)8-1-9-4(2)7/h1-2H,7-8H2,(H,9,10,11)(H,12,13,14);1H.
What are the key properties of 4,6-diaminobenzene-1,3-disulfonic acid;4,5,6-trifluoropyrimidine?
4,6-diaminobenzene-1,3-disulfonic acid;4,5,6-trifluoropyrimidine has a molecular weight of 402.33 g/mol, XLogP of 0.24, 2 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-diaminobenzene-1,3-disulfonic acid;4,5,6-trifluoropyrimidine is sourced from PubChem (CID 158350072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).